Detailed information for compound 279038

Basic information

Technical information
  • TDR Targets ID: 279038
  • Name: propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-(4-f luorophenyl)-4-propylpyridine-3-carboxylate
  • MW: 417.537 | Formula: C23H28FNO3S
  • H donors: 0 H acceptors: 3 LogP: 6.29 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(nc1c1ccc(cc1)F)CC
  • InChi: 1S/C23H28FNO3S/c1-5-9-17-19(23(27)29-8-4)18(7-3)25-21(15-10-12-16(24)13-11-15)20(17)22(26)28-14-6-2/h10-13H,5-9,14H2,1-4H3
  • InChiKey: ISXBTDUVZNLXGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • propyl 6-ethyl-5-ethylsulfanylcarbonyl-2-(4-fluorophenyl)-4-propyl-pyridine-3-carboxylate
  • 6-ethyl-5-[(ethylthio)-oxomethyl]-2-(4-fluorophenyl)-4-propyl-3-pyridinecarboxylic acid propyl ester
  • 6-ethyl-5-(ethylthio)carbonyl-2-(4-fluorophenyl)-4-propyl-nicotin propyl ester
  • 6-ethyl-5-(ethylthio)carbonyl-2-(4-fluorophenyl)-4-propyl-nicotinic acid propyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0193 0.0165
Toxoplasma gondii leucyl-tRNA synthetase 0.0068 0.0382 0.1729
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0191 0.1993 0.1971
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0193 0.0486
Mycobacterium tuberculosis Conserved protein 0.0042 0.0045 0.0094
Brugia malayi RNA binding protein 0.007 0.0406 0.1185
Entamoeba histolytica valyl tRNA synthetase, putative 0.0068 0.0382 0.172
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0045 0.0017
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0059 0.0073
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.1977 0.6331
Brugia malayi Valyl-tRNA synthetase 0.0068 0.0382 0.1104
Loa Loa (eye worm) hypothetical protein 0.0042 0.0045 0.004
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0045 0.0085
Trypanosoma brucei leucyl-tRNA synthetase, putative 0.0068 0.0382 0.1729
Schistosoma mansoni survival motor neuron protein 0.0056 0.0231 0.0203
Echinococcus granulosus leucyl tRNA synthetase 0.0068 0.0382 0.0355
Schistosoma mansoni hypothetical protein 0.0056 0.0231 0.0203
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0045 0.0094
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0191 0.1993 1
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0045 0.0094
Echinococcus multilocularis microtubule associated protein 2 0.0804 1 1
Brugia malayi RNA, U transporter 1 0.0096 0.0745 0.2294
Chlamydia trachomatis isoleucine--tRNA ligase 0.0191 0.1993 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.1977 0.1954
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0191 0.1993 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0042 0.0047 0.0019
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0191 0.1993 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.0406 0.0379
Loa Loa (eye worm) RNA binding protein 0.007 0.0406 0.0911
Schistosoma mansoni hypothetical protein 0.0186 0.193 0.1907
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0047 0.0096
Giardia lamblia Isoleucyl-tRNA synthetase 0.0191 0.1993 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0045 0.0094
Treponema pallidum isoleucyl-tRNA synthetase 0.0191 0.1993 1
Schistosoma mansoni hypothetical protein 0.0186 0.193 0.1907
Brugia malayi TAR-binding protein 0.007 0.0406 0.1185
Loa Loa (eye worm) TAR-binding protein 0.007 0.0406 0.0911
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0193 0.0165
Onchocerca volvulus 0.011 0.0931 0.6298
Schistosoma mansoni tar DNA-binding protein 0.007 0.0406 0.0379
Schistosoma mansoni tar DNA-binding protein 0.007 0.0406 0.0379
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0401 0.4735 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0059 0.0157
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0059 0.0073
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0042 0.0047 0.0012
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0059 0.0157
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0045 0.0094
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0047 0.0096
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0045 0.004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0193 0.0165
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0047 0.0096
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0193 0.0165
Brugia malayi isoleucyl-tRNA synthetase 0.0191 0.1993 0.6385
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0045 0.0085
Schistosoma mansoni alpha-glucosidase 0.0163 0.1631 0.1608
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0045 0.0017
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0045 0.0094
Loa Loa (eye worm) hypothetical protein 0.0042 0.0045 0.004
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0047 0.0096
Echinococcus multilocularis valyl tRNA synthetase 0.0068 0.0382 0.0355
Echinococcus granulosus snurportin 1 0.0359 0.4182 0.4166
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0191 0.1993 0.4209
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0059 0.0061
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0045 0.0085
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0268 0.2998 0.6332
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0045 0.0094
Wolbachia endosymbiont of Brugia malayi leucyl-tRNA synthetase 0.0068 0.0382 0.069
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0191 0.1993 1
Treponema pallidum valyl-tRNA synthetase 0.0068 0.0382 0.18
Echinococcus granulosus geminin 0.0186 0.193 0.1907
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.0059 0.0073
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0191 0.1993 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0047 0.0096
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0068 0.0382 0.18
Onchocerca volvulus 0.0042 0.0045 0.0116
Schistosoma mansoni tar DNA-binding protein 0.007 0.0406 0.0379
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.1977 0.1954
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0469 0.562 1
Wolbachia endosymbiont of Brugia malayi valyl-tRNA synthetase 0.0068 0.0382 0.069
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0191 0.1993 0.4175
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0191 0.1993 0.1971
Trypanosoma cruzi valyl-tRNA synthetase, putative 0.0068 0.0382 0.18
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0401 0.4735 1
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0191 0.1993 0.4731
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.1977 0.1954
Toxoplasma gondii tRNA synthetase, putative 0.0068 0.0382 0.1729
Echinococcus granulosus tar DNA binding protein 0.007 0.0406 0.0379
Loa Loa (eye worm) hypothetical protein 0.0042 0.0045 0.004
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0401 0.4735 1
Toxoplasma gondii isoleucyl-tRNA synthetase, putative 0.0068 0.0382 0.1729
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0193 0.0397
Loa Loa (eye worm) inositol-1 0.0043 0.0059 0.0074
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0045 0.0085
Loa Loa (eye worm) hypothetical protein 0.0276 0.3096 0.7386
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0401 0.4735 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0406 0.0911
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0045 0.0085
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0401 0.4735 1
Schistosoma mansoni microtubule-associated protein tau 0.0804 1 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0045 0.0094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0193 0.0165
Leishmania major leucyl-tRNA synthetase, putative 0.0068 0.0382 0.1729
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0359 0.4182 1
Mycobacterium ulcerans valyl-tRNA synthetase 0.0068 0.0382 0.0751
Mycobacterium leprae Probable lipase LipE 0.0042 0.0045 0.0094
Echinococcus granulosus valyl tRNA synthetase 0.0068 0.0382 0.0355
Loa Loa (eye worm) beta-lactamase 0.0042 0.0045 0.004
Echinococcus multilocularis tar DNA binding protein 0.007 0.0406 0.0379
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0191 0.1993 1
Schistosoma mansoni valine-tRNA ligase 0.0068 0.0382 0.0355
Mycobacterium tuberculosis Probable valyl-tRNA synthase protein ValS (valyl-tRNA synthetase) (valine--tRNA ligase) (valine translase) 0.0068 0.0382 0.0806
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0059 0.0031
Echinococcus multilocularis survival motor neuron protein 1 0.0276 0.3096 0.3076
Trypanosoma brucei valyl-tRNA synthetase, putative 0.0068 0.0382 0.1729
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0191 0.1993 0.6385
Echinococcus multilocularis valyl tRNA synthetase 0.0068 0.0382 0.0355
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0123 0.1108 0.234
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0045 0.0017
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0042 0.0047 0.0096
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.0047 0.0012
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0047 0.0046
Mycobacterium leprae PROBABLE VALYL-tRNA SYNTHASE PROTEIN VALS (VALYL-tRNA SYNTHETASE) (VALINE--tRNA LIGASE) (VALINE TRANSLASE) ELONGS TO CLASS-I AMI 0.0068 0.0382 0.0806
Onchocerca volvulus 0.0042 0.0045 0.0116
Trichomonas vaginalis maltase-glucoamylase, putative 0.0042 0.0047 0.0096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0193 0.0165
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0191 0.1993 0.4137
Plasmodium vivax valine--tRNA ligase, putative 0.0068 0.0382 0.1729
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0045 0.0035
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0045 0.0094
Entamoeba histolytica valyl-tRNA synthetase, putative 0.0068 0.0382 0.172
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0045 0.0085
Schistosoma mansoni isoleucine--tRNA ligase 0.0191 0.1993 0.1971
Mycobacterium ulcerans beta-lactamase 0.0042 0.0045 0.0035
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.015 0.1462 0.1438
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0068 0.0382 0.18
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0047 0.0096
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0047 0.0007
Onchocerca volvulus 0.0056 0.0231 0.1414
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0193 0.0165
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0045 0.0094
Schistosoma mansoni hypothetical protein 0.0359 0.4182 0.4166
Brugia malayi Inositol-1 0.0043 0.0059 0.0046
Toxoplasma gondii leucyl-tRNA synthetase (LeuRS2) 0.0068 0.0382 0.1729
Echinococcus multilocularis snurportin 1 0.0359 0.4182 0.4166
Schistosoma mansoni inositol monophosphatase 0.0043 0.0059 0.0031
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0047 0.0019
Loa Loa (eye worm) hypothetical protein 0.0042 0.0045 0.004
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.1977 0.4691
Chlamydia trachomatis valine--tRNA ligase 0.0068 0.0382 0.18
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0045 0.0085
Brugia malayi valyl-tRNA synthetase family protein 0.0068 0.0382 0.1104
Schistosoma mansoni valine-tRNA ligase 0.0068 0.0382 0.0355
Schistosoma mansoni inositol monophosphatase 0.0043 0.0059 0.0031
Toxoplasma gondii valyl-tRNA synthetase 0.0068 0.0382 0.1729
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0045 0.0094
Leishmania major isoleucyl-tRNA synthetase, putative 0.0191 0.1993 1
Echinococcus granulosus leucyl tRNA synthetase 0.0068 0.0382 0.0355
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.015 0.1462 0.1438
Schistosoma mansoni tar DNA-binding protein 0.007 0.0406 0.0379
Echinococcus multilocularis geminin 0.0186 0.193 0.1907
Trichomonas vaginalis esterase, putative 0.0042 0.0045 0.0085
Echinococcus granulosus valyl tRNA synthetase 0.0068 0.0382 0.0355
Mycobacterium tuberculosis Possible DNA glycosylase 0.0401 0.4735 1
Brugia malayi hypothetical protein 0.0276 0.3096 1
Echinococcus multilocularis leucyl tRNA synthetase 0.0068 0.0382 0.0355
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0045 0.0017
Onchocerca volvulus 0.015 0.1462 1
Mycobacterium ulcerans lipase LipD 0.0042 0.0045 0.0035
Loa Loa (eye worm) hypothetical protein 0.0068 0.0382 0.0851
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0045 0.0035
Trypanosoma brucei glucosidase, putative 0.0042 0.0047 0.0012
Brugia malayi leucyl-tRNA synthetase 0.0068 0.0382 0.1104
Schistosoma mansoni leucyl-tRNA synthetase 0.0068 0.0382 0.0355
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0191 0.1993 0.3076
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0068 0.0382 0.18
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0047 0.0096
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0059 0.0157
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.0059 0.0065
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0059 0.0031
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0406 0.1185
Entamoeba histolytica leucyl-tRNA synthetase, putative 0.0068 0.0382 0.172
Onchocerca volvulus 0.0068 0.0382 0.2466
Loa Loa (eye worm) hypothetical protein 0.0042 0.0045 0.004
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.0059 0.0157
Echinococcus multilocularis leucyl tRNA synthetase 0.0068 0.0382 0.0355
Loa Loa (eye worm) hypothetical protein 0.0191 0.1993 0.4731
Schistosoma mansoni alpha glucosidase 0.0042 0.0047 0.0019
Onchocerca volvulus 0.0042 0.0045 0.0116
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0231 0.061
Schistosoma mansoni alpha-glucosidase 0.0163 0.1631 0.1608
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0059 0.0157
Echinococcus granulosus survival motor neuron protein 1 0.0276 0.3096 0.3076
Trichomonas vaginalis sucrase-isomaltase, putative 0.0042 0.0047 0.0096
Schistosoma mansoni isoleucine--tRNA ligase 0.0191 0.1993 0.1971
Loa Loa (eye worm) hypothetical protein 0.0042 0.0045 0.004
Plasmodium vivax hypothetical protein, conserved 0.0068 0.0382 0.1729
Loa Loa (eye worm) hypothetical protein 0.015 0.1462 0.3451
Mycobacterium ulcerans hypothetical protein 0.0042 0.0045 0.0035
Leishmania major valyl-tRNA synthetase, putative 0.0068 0.0382 0.1729
Trichomonas vaginalis alpha-glucosidase, putative 0.0042 0.0047 0.0096

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 50 % Displacement of specific [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes ChEMBL. 10052977
Inhibition (binding) = 50 % Displacement of specific [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes ChEMBL. 10052977
Ki (binding) = 31.1 nM Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10052977
Ki (binding) = 31.1 nM Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10052977
Ki (binding) = 41000 nM Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes. ChEMBL. 10052977
Ki (binding) = 41000 nM Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes. ChEMBL. 10052977
Log Ki (binding) = 7.51 uM Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10052977
Log Ki (binding) = 7.51 uM Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10052977
Ratio (binding) = 1300 Ratio of binding affinities for rat A1 receptor against human A3 receptor, [Ki(rA1) / Ki (hA3)]. ChEMBL. 10052977

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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